Repositorio Zaguan - Universidad de Zaragoza 

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000006517 001__ 6517
000006517 046__ $$m2011-08-01$$n2015-08-01
000006517 041__ $$aeng
000006517 1001_ $$aEchenique, Pablo$$bechenique.p@gmail.com
000006517 24500 $$aConformational energy calculations on the dipeptide formyl-L-alanyl-amide, using the quantum chemical RHF and MP2 with a range of Pople basis sets
000006517 250__ $$av1.0$$bComentario sobre la versión
000006517 506__ $$aodbl$$bOpen Database License$$c1.0$$uhttp://opendatacommons.org/licenses/odbl/1.0/
000006517 520__ $$aThis corresponds to a series of approximately 40,000 quantum chemical calculations on one single system, the model dipeptide HCO-L-Ala-NH2, with 16 atoms and no charge. The conformational space of this molecule is scanned by defining a regular 12x12 grid from -165º to 165º in 30º steps in the 2D space spanned by its Ramachandran angles phi and psi. The energy at each of these 144-points set is calculated using using the methods RHF and MP2, and a large number of Pople basis sets ranging from 3-21G to 6-311++G(2df,2pd). These methods are combined using the same one for the geometry optimization and the energy calculation (homolevel) or different ones (heterolevel). The dataset contains 274 grids, each one corresponding to a different homo- or heterolevel.  
000006517 536__ $$aNombre del proyecto europeo (para OpenAire)$$cCodigoOpenAire (p ejemplo 248290)
000006517 538__ $$aDescripción del formato de ficheros adjuntado (ZIP que contiene datos en formato .FOR)
000006517 540__ $$aaThis resource is made available under the Open Database License. Any rights in individual contents of the database are licensed under the Database Contents License: http://opendatacommons.org/licenses/odbl/1.0/
000006517 567__ $$aCreated with Gaussian 03, Revision C.02. Readable with any text editor
000006517 581__ $$aP. Echenique and J. L. Alonso, Efficient model chemistries for peptides. I. General framework and a study of the heterolevel approximation in RHF and MP2 with Pople split-valence basis sets, Journal of Computational Chemistry 29 (2008) 1408-1422.
000006517 6531_ $$aalanine dipeptide
000006517 6531_ $$aquantum chemistry
000006517 6531_ $$aconformational energies 
000006517 6531_ $$aRHF
000006517 6531_ $$aMP2
000006517 6531_ $$aPople basis sets
000006517 777__ $$g2008$$tGeneral framework and a study of the heterolevel approximation in RHF and MP2 with Pople split-valence basis sets, Journal of Computational Chemistry 29 $$wRECID de la publicación (si está en Zaguan)$$x1408-1422
000006517 8560_ $$fechenique.p@unizar.es
000006517 8564_ $$s68300$$uhttp://neptuno.unizar.es/files/public/datasets/HCO-L-Ala-NH2_g03_RHF-MP2.tar.gz$$zopendata
000006517 980__ $$aOPENDATA$$bSET001
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